61280300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 11 11 12 12 13 14 14 15 15 16 17 17 17 10 16 7 15 8 15 10 12 14 17 26 9 10 11 8 9 13 18 13 19 14 16 20 21 22 23 24 25 27 28 29 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -1.4269 3.157 4.6427 -1.7167 -4.465 0.6048 2.4845 3.333 1.1131 -0.8227 1.4717 -2.9766 2.8569 -4.1452 4.5238 -3.0213 -5.6131 0.4674 1.127 3.5295 -3.933 -5.0165 5.0289 5.0243 -3.8832 -4.6797 -5.4144 -5.8343 -6.5058 2.3403 -2.0451 -0.1494 -0.1049 -1.3587 0.5892 -0.8628 0.2198 -0.7111 0.8003 1.6952 0.4501 1.5137 -0.3921 -1.5854 1.765 -2.1641 -1.5826 2.7229 2.363 -0.9304 0.2471 -1.9438 -2.0139 2.3979 -0.8546 -2.7407 -2.8795 -1.5491 -0.428 -0.074 0.0045 0.3591 -0.4899 0.0233 -0.0298 0.0151 -0.0273 0.0284 0.0693 0.2466 0.0652 0.57 -0.0524 -0.1666 -0.1135 -0.0662 0.1379 0.1068 1.5027 0.7629 -0.9567 0.8235 -0.3242 -1.3504 0.7959 -0.9118 0.041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A7102C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18412825776828888953 11806522 49 18408041810104824076 12032990 46 18410295783040371640 12403259 226 18410286991311213328 12596602 18 17132120168597130563 12916754 54 18411983555059003737 13167823 11 18341894099788196927 13296908 3 18338516343979945072 13544653 18 18335708273377418881 13583140 156 15697718108649664835 13862211 1 18335981987538487130 14252887 29 17775010038244450470 14576447 43 18408886243778046894 15196674 1 18410293592606966224 15352361 1 18409730707574049955 15477762 27 18409731768293601132 17492 89 18340205189503531022 18186145 218 14563111220312830332 19141452 34 18340211800248970625 200 152 18272927220256767317 20028762 73 18273210923805495319 20261772 1 17989203784832166263 20281475 54 18411986853588664209 20374829 77 18334571339683619171 20645477 70 18334293209922092066 21267235 1 18411708694047092230 221490 88 18409172112316338880 22620623 9 17241310405610422309 23402539 116 18334009480483144461 23559900 14 18338227185306923872 2871803 45 18187640323624712315 312423 11 18338812172858788773 314194 84 18197219368132371531 3268164 11 16950559944206951149 3286 77 18410572894425352676 4214541 1 18339080389376912705 46194498 28 17315342890220248247 465052 167 18272094941251737559 5104073 3 18343017761742792136 5283173 99 18115293498374300621 602551 16 15338549569861192959 7495541 125 17846493768226260026 76465 3 18335978696812589242 77779 3 18410577249416617688 8809292 202 18188780448167794896 9709674 26 18335147470364567122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332 10.47 2.39 0.66 5.07 0.05 0 -7.42 0.19 1.06 0.27 0.2 0.03 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 712.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 7 8 9 10 2 5 3 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 0.33 11 -0.15 12 0.05 13 -0.15 14 0.45 15 0.56 16 -0.11 17 0.27 18 0.15 19 0.15 2 -0.36 20 0.15 25 0.15 26 0.36 3 -0.36 4 -0.57 5 -0.9 6 0.05 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 4 10 12 16 rings 5 2 3 7 8 15 rings 6 6 7 8 9 11 13 rings 17 0 0 0 0 0 0 0 1 1